(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one

C17H23N3O — CID 7279343

IUPAC(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
SMILESCN1CCN(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/t15-/m0/s1
InChIKeyUKECOJASDLXZDU-HNNXBMFYSA-N
MW285.39 g/mol
LogP1.77
Rot. Bonds3

About (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one

(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one (PubChem CID 7279343) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
PubChem CID7279343
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
SMILESCN1CCN(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/t15-/m0/s1
InChIKeyUKECOJASDLXZDU-HNNXBMFYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279340
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
4-methyl-N-phenylpiperazin-1-amine
CID 22361228
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]thiophene-2-carbonitrile
CID 44613966
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one (CID 7279343) is (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one is CN1CCN(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC1.
What is the InChIKey of (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is UKECOJASDLXZDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 7279343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).